data_A1B08
# 
_chem_comp.id                                    A1B08 
_chem_comp.name                                  "(3S)-N~1~-[3-(ethylcarbamoyl)phenyl]piperidine-1,3-dicarboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H22 N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-19 
_chem_comp.pdbx_modified_date                    2025-03-28 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        318.371 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B08 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7I35 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1B08 N1  N1  N 0 1 N N N N N N 7.574  14.376 23.362 -0.144 0.488  -0.317 N1  A1B08 1  
A1B08 N3  N2  N 0 1 N N N N N N 10.856 15.432 17.406 -6.087 -1.933 0.584  N3  A1B08 2  
A1B08 C4  C1  C 0 1 Y N N N N N 5.291  11.220 24.962 3.529  -1.493 -0.472 C4  A1B08 3  
A1B08 C5  C2  C 0 1 Y N N N N N 6.451  10.996 24.238 2.364  -2.167 -0.774 C5  A1B08 4  
A1B08 C6  C3  C 0 1 Y N N N N N 7.170  12.063 23.707 1.147  -1.512 -0.723 C6  A1B08 5  
A1B08 C7  C4  C 0 1 Y N N N N N 6.722  13.369 23.910 1.090  -0.170 -0.367 C7  A1B08 6  
A1B08 C8  C5  C 0 1 N N N N N N 7.849  14.537 22.023 -1.264 -0.200 -0.018 C8  A1B08 7  
A1B08 C10 C6  C 0 1 N N N N N N 11.208 15.949 22.105 -3.722 2.123  -1.028 C10 A1B08 8  
A1B08 C13 C7  C 0 1 N N N N N N 10.402 16.306 18.299 -6.031 -0.608 0.345  C13 A1B08 9  
A1B08 C15 C8  C 0 1 Y N N N N N 5.542  13.586 24.623 2.255  0.516  -0.062 C15 A1B08 10 
A1B08 O2  O1  O 0 1 N N N N N N 10.017 17.439 17.968 -6.986 0.095  0.598  O2  A1B08 11 
A1B08 C12 C9  C 0 1 N N S N N N 10.323 15.828 19.743 -4.781 0.001  -0.237 C12 A1B08 12 
A1B08 C11 C10 C 0 1 N N N N N N 11.275 16.578 20.710 -4.979 1.509  -0.407 C11 A1B08 13 
A1B08 C9  C11 C 0 1 N N N N N N 9.784  15.997 22.662 -2.531 1.894  -0.093 C9  A1B08 14 
A1B08 C14 C12 C 0 1 N N N N N N 8.910  15.968 20.321 -3.602 -0.253 0.707  C14 A1B08 15 
A1B08 N2  N3  N 0 1 N N N N N N 8.816  15.444 21.694 -2.422 0.456  0.191  N2  A1B08 16 
A1B08 O1  O2  O 0 1 N N N N N N 7.176  14.001 21.167 -1.228 -1.412 0.064  O1  A1B08 17 
A1B08 C3  C13 C 0 1 Y N N N N N 4.818  12.514 25.153 3.481  -0.146 -0.107 C3  A1B08 18 
A1B08 C2  C14 C 0 1 N N N N N N 3.547  12.694 25.929 4.728  0.579  0.217  C2  A1B08 19 
A1B08 O   O3  O 0 1 N N N N N N 3.177  11.858 26.762 4.685  1.752  0.534  O   A1B08 20 
A1B08 N   N4  N 0 1 N N N N N N 2.832  13.794 25.682 5.914  -0.060 0.161  N   A1B08 21 
A1B08 C1  C15 C 0 1 N N N N N N 1.606  14.102 26.422 7.149  0.658  0.483  C1  A1B08 22 
A1B08 C   C16 C 0 1 N N N N N N 0.499  14.508 25.519 8.342  -0.290 0.343  C   A1B08 23 
A1B08 H10 H1  H 0 1 N N N N N N 8.004  15.014 24.001 -0.193 1.441  -0.493 H10 A1B08 24 
A1B08 H18 H2  H 0 1 N N N N N N 10.894 15.680 16.438 -6.891 -2.325 0.958  H18 A1B08 25 
A1B08 H17 H3  H 0 1 N N N N N N 11.159 14.526 17.702 -5.323 -2.495 0.381  H17 A1B08 26 
A1B08 H7  H4  H 0 1 N N N N N N 4.750  10.384 25.381 4.477  -2.008 -0.513 H7  A1B08 27 
A1B08 H8  H5  H 0 1 N N N N N N 6.800  9.986  24.084 2.402  -3.210 -1.051 H8  A1B08 28 
A1B08 H9  H6  H 0 1 N N N N N N 8.071  11.881 23.140 0.238  -2.045 -0.961 H9  A1B08 29 
A1B08 H13 H7  H 0 1 N N N N N N 11.877 16.502 22.781 -3.525 1.652  -1.991 H13 A1B08 30 
A1B08 H14 H8  H 0 1 N N N N N N 11.534 14.900 22.042 -3.873 3.193  -1.171 H14 A1B08 31 
A1B08 H21 H9  H 0 1 N N N N N N 5.184  14.595 24.767 2.212  1.559  0.215  H21 A1B08 32 
A1B08 H   H10 H 0 1 N N N N N N 10.594 14.762 19.765 -4.575 -0.450 -1.208 H   A1B08 33 
A1B08 H15 H11 H 0 1 N N N N N N 10.973 17.634 20.772 -5.161 1.963  0.567  H15 A1B08 34 
A1B08 H16 H12 H 0 1 N N N N N N 12.305 16.513 20.330 -5.833 1.692  -1.059 H16 A1B08 35 
A1B08 H11 H13 H 0 1 N N N N N N 9.518  17.042 22.879 -1.616 2.241  -0.574 H11 A1B08 36 
A1B08 H12 H14 H 0 1 N N N N N N 9.741  15.408 23.590 -2.685 2.441  0.837  H12 A1B08 37 
A1B08 H19 H15 H 0 1 N N N N N N 8.634  17.033 20.329 -3.844 0.118  1.703  H19 A1B08 38 
A1B08 H20 H16 H 0 1 N N N N N N 8.209  15.412 19.681 -3.395 -1.322 0.755  H20 A1B08 39 
A1B08 H6  H17 H 0 1 N N N N N N 3.142  14.426 24.972 5.949  -0.996 -0.092 H6  A1B08 40 
A1B08 H4  H18 H 0 1 N N N N N N 1.812  14.924 27.124 7.270  1.497  -0.202 H4  A1B08 41 
A1B08 H5  H19 H 0 1 N N N N N N 1.296  13.209 26.984 7.098  1.029  1.506  H5  A1B08 42 
A1B08 H1  H20 H 0 1 N N N N N N -0.399 14.729 26.115 8.221  -1.129 1.028  H1  A1B08 43 
A1B08 H2  H21 H 0 1 N N N N N N 0.795  15.405 24.956 8.393  -0.661 -0.681 H2  A1B08 44 
A1B08 H3  H22 H 0 1 N N N N N N 0.280  13.690 24.817 9.261  0.244  0.582  H3  A1B08 45 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1B08 C   C1  SING N N 1  
A1B08 C1  N   SING N N 2  
A1B08 N   C2  SING N N 3  
A1B08 O   C2  DOUB N N 4  
A1B08 C2  C3  SING N N 5  
A1B08 C3  C4  SING Y N 6  
A1B08 C4  C5  DOUB Y N 7  
A1B08 C5  C6  SING Y N 8  
A1B08 C6  C7  DOUB Y N 9  
A1B08 C7  N1  SING N N 10 
A1B08 N1  C8  SING N N 11 
A1B08 O1  C8  DOUB N N 12 
A1B08 C8  N2  SING N N 13 
A1B08 N2  C9  SING N N 14 
A1B08 C9  C10 SING N N 15 
A1B08 C10 C11 SING N N 16 
A1B08 C11 C12 SING N N 17 
A1B08 C12 C13 SING N N 18 
A1B08 N3  C13 SING N N 19 
A1B08 C13 O2  DOUB N N 20 
A1B08 C14 C12 SING N N 21 
A1B08 N2  C14 SING N N 22 
A1B08 C15 C7  SING Y N 23 
A1B08 C3  C15 DOUB Y N 24 
A1B08 N1  H10 SING N N 25 
A1B08 N3  H18 SING N N 26 
A1B08 N3  H17 SING N N 27 
A1B08 C4  H7  SING N N 28 
A1B08 C5  H8  SING N N 29 
A1B08 C6  H9  SING N N 30 
A1B08 C10 H13 SING N N 31 
A1B08 C10 H14 SING N N 32 
A1B08 C15 H21 SING N N 33 
A1B08 C12 H   SING N N 34 
A1B08 C11 H15 SING N N 35 
A1B08 C11 H16 SING N N 36 
A1B08 C9  H11 SING N N 37 
A1B08 C9  H12 SING N N 38 
A1B08 C14 H19 SING N N 39 
A1B08 C14 H20 SING N N 40 
A1B08 N   H6  SING N N 41 
A1B08 C1  H4  SING N N 42 
A1B08 C1  H5  SING N N 43 
A1B08 C   H1  SING N N 44 
A1B08 C   H2  SING N N 45 
A1B08 C   H3  SING N N 46 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1B08 SMILES           ACDLabs              14.52   "O=C(Nc1cc(ccc1)C(=O)NCC)N1CCCC(C1)C(N)=O"                                                                                                                     
A1B08 InChI            InChI                1.06    "InChI=1S/C16H22N4O3/c1-2-18-15(22)11-5-3-7-13(9-11)19-16(23)20-8-4-6-12(10-20)14(17)21/h3,5,7,9,12H,2,4,6,8,10H2,1H3,(H2,17,21)(H,18,22)(H,19,23)/t12-/m0/s1" 
A1B08 InChIKey         InChI                1.06    AHABGCZYHXNKLQ-LBPRGKRZSA-N                                                                                                                                    
A1B08 SMILES_CANONICAL CACTVS               3.385   "CCNC(=O)c1cccc(NC(=O)N2CCC[C@@H](C2)C(N)=O)c1"                                                                                                                
A1B08 SMILES           CACTVS               3.385   "CCNC(=O)c1cccc(NC(=O)N2CCC[CH](C2)C(N)=O)c1"                                                                                                                  
A1B08 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCNC(=O)c1cccc(c1)NC(=O)N2CCC[C@@H](C2)C(=O)N"                                                                                                                
A1B08 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCNC(=O)c1cccc(c1)NC(=O)N2CCCC(C2)C(=O)N"                                                                                                                     
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1B08 "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-N~1~-[3-(ethylcarbamoyl)phenyl]piperidine-1,3-dicarboxamide"     
A1B08 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-~{N}1-[3-(ethylcarbamoyl)phenyl]piperidine-1,3-dicarboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B08 "Create component" 2025-03-19 RCSB 
A1B08 "Initial release"  2025-04-02 RCSB 
# 
